2021-02-12 QCA Submission Meeting notes

geomeTRIC memory limits

Trevor

• geomeTRIC has no memory constraint machinery

  • TG: decided to let a molecule run indefinitely, found that geomeTRIC had held on to more than 1000 B-matrices

  • made Lee-Ping aware; suggested these don’t need to be held on to

  • [proposal] profile what geomeTRIC is doing, start with B-matrices limit for storing

    • TG: will create an issue on geomeTRIC detailing the observations; DD will pursue solution

High-mem, low-mem split

Trevor

• May make sense to split out high-mem, low-mem jobs

  • DD: we could do this with compute tags; on my list is to make this easy to declare from GitHub
    

Torsiondrive priority resets

Trevor

• Need to make it possible to change priority, compute tag for services

  • TG: if we’re going to have many compute tags, need a nice way to query what exists, how many tasks on each

Torsiondrive submission broken in QCSubmit with threading!=1

Josh

• In an awkward place for QCSubmit; supporting benchmarking work, but also need to switch to using openff-toolkit

  • DD: should be good to leave the 0.2.x as it is for benchmarking, not anticipating changes needed since most partners not using a server approach

    • use 0.3.x as the openff-toolkit basis, breaking change

  • JH: also planning to migrate packaging to conda-forge for 0.3.x

    • would like to get STANDARDSv3 machinery in there as well if possible

• On the threading for torsiondrives, not clear what the problem is at the moment

  • TG: when you have a shared self, a dictionary is being modified by the function called; this is shared state that can be unpredictable since it amounts to a race condition

  • TG: we’re using threads because it’s low-memory, but could sidestep this easily with switching to a process pool

  • DD: probably makes sense to switch to processes since these submissions do a good deal of client-side processing

  • TG: will need to be able to set processes used on submission, since memory usage can be high

  • DD: [committed] will pursue switch to process pool for submission

Compute expansion rework

Josh

• Would like feedback on proposal; definitely want to improve the picture there, though we have time

Optimization and Torsiondrive starter notebooks

Trevor

• TG: been working on some candidate notebooks; finding issues in QCSubmit and raising them, Josh largely addressing

  • waiting for fixes before PRing notebooks

PR templates

David

• Fairly easy task, will be adding multiple PR templates to improve submitter experience

New submissions

David

• DD: reviewed torsiondrive benchmarks, just need an input file